Ab-initio molecular dynamics simulation of δ-Bi3YO6

Marcin Krynski , Wojciech Wróbel , Józef Dygas , Jan Wróbel , Marcin Małys , Piotr Śpiewak , Krzysztof Kurzydłowski , Franciszek Krok , I. Abrahams

Abstract

Ab-initio molecular dynamics (MD) study of oxygen ion diffusion in the oxide ion conducting solid electrolyte δ-Bi3YO6 is presented. Vacancy ordering models were tested by structure relaxation and that for < 111 > vacancy pairs was found to have the highest total energy per atom, while those for < 110 >, < 100 > and random vacancy distributions were found to have similar energies. Evidence for polarization of bismuth charge density is seen for < 100 > and < 110 > vacancy pair configurations, consistent with stereochemical activity of the Bi 6s2 lone pair. MD studies of oxygen diffusion were carried out at three temperatures. Vacancy pair alignments during these simulations were predominantly in the < 110 > direction, consistent with previous neutron total scattering results.
Author Marcin Krynski (FP / SSID)
Marcin Krynski,,
- Solid State Ionics Division
, Wojciech Wróbel (FP / SSID)
Wojciech Wróbel,,
- Solid State Ionics Division
, Józef Dygas (FP / SSID)
Józef Dygas,,
- Solid State Ionics Division
, Jan Wróbel (FMSE / DMD)
Jan Wróbel,,
- Division of Materials Design
, Marcin Małys (FP / SSID)
Marcin Małys,,
- Solid State Ionics Division
, Piotr Śpiewak (FMSE / DMD)
Piotr Śpiewak,,
- Division of Materials Design
, Krzysztof Kurzydłowski (FMSE / DMD)
Krzysztof Kurzydłowski,,
- Division of Materials Design
, Franciszek Krok (FP / SSID)
Franciszek Krok,,
- Solid State Ionics Division
, I. Abrahams - [School of Biological and Chemical Sciences Queen Mary University of London]
I. Abrahams,,
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Journal seriesSolid State Ionics, ISSN 0167-2738
Issue year2013
Vol245-246
Pages43-48
Publication size in sheets0.5
ASJC Classification3104 Condensed Matter Physics; 2500 General Materials Science; 1600 General Chemistry
DOIDOI:10.1016/j.ssi.2013.05.015
URL http://www.sciencedirect.com/science/article/pii/S0167273813002671
Languageen angielski
Score (nominal)35
Score sourcejournalList
ScoreMinisterial score = 30.0, 09-01-2020, ArticleFromJournal
Ministerial score (2013-2016) = 35.0, 09-01-2020, ArticleFromJournal
Publication indicators WoS Citations = 5; Scopus Citations = 7; GS Citations = 7.0; Scopus SNIP (Source Normalised Impact per Paper): 2013 = 1.269; WoS Impact Factor: 2013 = 2.112 (2) - 2013=2.397 (5)
Citation count*7 (2020-08-22)
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* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.
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